2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate

C54H66Cl2N12O10 — CID 87926437

IUPAC2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
SMILESCOCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.COCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/2C27H33ClN6O5/c2*1-17(2)33-11-9-19(10-12-33)30-26(36)25-32-24-20(27(37)39-14-13-38-3)5-4-6-21(24)34(25)16-23(35)31-22-8-7-18(28)15-29-22/h2*4-8,15,17,19H,9-14,16H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyWXYAKXPVBYBQGM-UHFFFAOYSA-N
MW1114.10 g/mol
LogP6.26
Rot. Bonds20

About 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate

2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (PubChem CID 87926437) has the molecular formula C54H66Cl2N12O10 and a molecular weight of 1114.10 g/mol. Its IUPAC name is 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
PubChem CID87926437
Molecular FormulaC54H66Cl2N12O10
Molecular Weight1114.10 g/mol
Exact Mass1112.44
IUPAC Name2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
SMILESCOCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.COCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/2C27H33ClN6O5/c2*1-17(2)33-11-9-19(10-12-33)30-26(36)25-32-24-20(27(37)39-14-13-38-3)5-4-6-21(24)34(25)16-23(35)31-22-8-7-18(28)15-29-22/h2*4-8,15,17,19H,9-14,16H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyWXYAKXPVBYBQGM-UHFFFAOYSA-N
XLogP6.26
TPSA255.36 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.10
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate (CID 87926437) is 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate is COCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.COCCOC(=O)c1cccc2c1nc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
The InChIKey is WXYAKXPVBYBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33ClN6O5/c2*1-17(2)33-11-9-19(10-12-33)30-26(36)25-32-24-20(27(37)39-14-13-38-3)5-4-6-21(24)34(25)16-23(35)31-22-8-7-18(28)15-29-22/h2*4-8,15,17,19H,9-14,16H2,1-3H3,(H,30,36)(H,29,31,35).
What are the key properties of 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate?
2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate has a molecular weight of 1114.10 g/mol, XLogP of 6.26, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 87926437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).